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L'utilisation d'orbitales localisées dans l'étude théorique des molécules. I. Les hydrocarbures saturés

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Degand, Ph. [UCL] Leroy, G. [UCL] Peeters, Daniel [UCL]

The five simplest alkanes have been studied in terms of localized orbitals. The transferability of the Fock matrix elements in this basis allows us to elaborate a simple parametric procedure adapted for saturated hydrocarbons. Some original applications of this procedure are performed.

Document type Article de périodique (Journal article)
Publication date 1973
Language Français
Journal information "Theoretica Chimica Acta" - Vol. 30, no. 3, p. 243-256 (1973)
Publisher Springer
issn 0040-5744
Publication status Publié
Affiliation UCL - SC/CHIM - Département de chimie
Links
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Bibliographic reference Degand, Ph. ; Leroy, G. ; Peeters, Daniel. L'utilisation d'orbitales localisées dans l'étude théorique des molécules. I. Les hydrocarbures saturés. In: Theoretica Chimica Acta, Vol. 30, no. 3, p. 243-256 (1973)
Permanent URL http://hdl.handle.net/2078.1/93513